Structural, electronic, vibrational, and thermodynamic properties of Zr1-xHfxCo: A first-principles-based study

doi:10.1088/1674-1056/27/4/047802

中国物理B ›› 2018, Vol. 27 ›› Issue (4): 47802-047802.doi: 10.1088/1674-1056/27/4/047802

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Structural, electronic, vibrational, and thermodynamic properties of Zr_1-xHf_xCo: A first-principles-based study

Jun-Chao Liu(刘俊超), Zhi-Hong Yuan(袁志红), Shi-Chang Li(李世长), Xiang-Gang Kong(孔祥刚), You Yu(虞游), Sheng-Gui Ma(马生贵), Ge Sang(桑革), Tao Gao(高涛)

1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2. College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;
3. College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, China;
4. Science and Technology on Surface Physics and Chemistry Laboratory, P. O. Box 9071-35, Jiangyou 621907, China

收稿日期:2017-11-27 修回日期:2018-01-15 出版日期:2018-04-05 发布日期:2018-04-05
通讯作者: Tao Gao E-mail:gaotao@scu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 21573200).

Structural, electronic, vibrational, and thermodynamic properties of Zr_1-xHf_xCo: A first-principles-based study

Jun-Chao Liu(刘俊超)^1,2, Zhi-Hong Yuan(袁志红)¹, Shi-Chang Li(李世长)¹, Xiang-Gang Kong(孔祥刚)¹, You Yu(虞游)³, Sheng-Gui Ma(马生贵)¹, Ge Sang(桑革)⁴, Tao Gao(高涛)¹

1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2. College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;
3. College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, China;
4. Science and Technology on Surface Physics and Chemistry Laboratory, P. O. Box 9071-35, Jiangyou 621907, China

Received:2017-11-27 Revised:2018-01-15 Online:2018-04-05 Published:2018-04-05
Contact: Tao Gao E-mail:gaotao@scu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 21573200).

摘要/Abstract

摘要： The physical properties including structural, electronic, vibrational and thermodynamic properties of Zr_1-xHf_xCo (x is the concentration of constituent element Hf, and changes from 0 to 1) are investigated in terms of the ABINIT program. The results reveal that all of Zr_1-xHf_xCo have similar physical properties. When Hf concentration x gradually increases from 0.0 to 1.0, the lattice constant decreases from 3.217 Å to 3.195 Å very slowly. The calculated density of states (DOS) indicates that the metallic nature is enhanced and the electrical conductivity turns better with the increase of Hf. Moreover, as Hf concentration increases from 0 to 1, the Fermi energy gradually increases from -6.96 eV to -6.21 eV, and the electronic density of states at the Fermi level (N(E_f)) decreases from 2.795 electrons/eV f.u. down to 2.594 electrons/eV f.u., both of which imply the decrease of chemical stability. The calculated vibrational properties show that the increase of Hf concentration from 0 to 1 causes the maximum vibrational frequency to decrease gradually from about 223 cm^-1 to 186 cm^-1, which suggests a lower dispersion gradient and lower phonon group velocities for these modes. Finally, the phonon related thermodynamic properties are obtained and discussed.

关键词: Zr_1-xHf_xCo, electronic properties, vibrational properties, thermodynamic properties

Abstract: The physical properties including structural, electronic, vibrational and thermodynamic properties of Zr_1-xHf_xCo (x is the concentration of constituent element Hf, and changes from 0 to 1) are investigated in terms of the ABINIT program. The results reveal that all of Zr_1-xHf_xCo have similar physical properties. When Hf concentration x gradually increases from 0.0 to 1.0, the lattice constant decreases from 3.217 Å to 3.195 Å very slowly. The calculated density of states (DOS) indicates that the metallic nature is enhanced and the electrical conductivity turns better with the increase of Hf. Moreover, as Hf concentration increases from 0 to 1, the Fermi energy gradually increases from -6.96 eV to -6.21 eV, and the electronic density of states at the Fermi level (N(E_f)) decreases from 2.795 electrons/eV f.u. down to 2.594 electrons/eV f.u., both of which imply the decrease of chemical stability. The calculated vibrational properties show that the increase of Hf concentration from 0 to 1 causes the maximum vibrational frequency to decrease gradually from about 223 cm^-1 to 186 cm^-1, which suggests a lower dispersion gradient and lower phonon group velocities for these modes. Finally, the phonon related thermodynamic properties are obtained and discussed.

Key words: Zr_1-xHf_xCo, electronic properties, vibrational properties, thermodynamic properties

中图分类号: (Solid metals and alloys ?)

78.30.Er

21.65.-f (Nuclear matter) 21.60.De (Ab initio methods)

刘俊超, 袁志红, 李世长, 孔祥刚, 虞游, 马生贵, 桑革, 高涛. Structural, electronic, vibrational, and thermodynamic properties of Zr_1-xHf_xCo: A first-principles-based study[J]. 中国物理B, 2018, 27(4): 47802-047802.

Jun-Chao Liu(刘俊超), Zhi-Hong Yuan(袁志红), Shi-Chang Li(李世长), Xiang-Gang Kong(孔祥刚), You Yu(虞游), Sheng-Gui Ma(马生贵), Ge Sang(桑革), Tao Gao(高涛). Structural, electronic, vibrational, and thermodynamic properties of Zr_1-xHf_xCo: A first-principles-based study[J]. Chin. Phys. B, 2018, 27(4): 47802-047802.

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Structural, electronic, vibrational, and thermodynamic properties of Zr_1-xHf_xCo: A first-principles-based study

Structural, electronic, vibrational, and thermodynamic properties of Zr_1-xHf_xCo: A first-principles-based study

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